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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 76-100 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
ads_E
✕
Maximum force
✕
76
-3.681
0.009
77
-5.161
0.006
78
-4.581
0.007
79
-1.930
0.009
80
-3.169
0.010
81
-3.294
0.009
82
-0.009
0.007
83
-2.393
0.004
84
-2.455
0.005
85
-4.039
0.006
86
-4.598
0.009
87
-3.429
0.007
88
-3.435
0.009
89
-2.727
0.010
90
0.000
0.006
91
-2.313
0.008
92
-0.005
0.009
93
-2.432
0.009
94
-3.432
0.006
95
-5.288
0.007
96
-4.339
0.009
97
-2.263
0.010
98
-3.463
0.010
99
-3.451
0.009
100
-0.007
0.007
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